(5R)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane

C24H26N4O3S — CID 66837635

IUPAC(5R)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane
SMILESCCc1cnc(N2CC3C(COc4ccc(-c5ccc(S(C)(=O)=O)nc5)cc4)[C@@H]3C2)nc1
InChIInChI=1S/C24H26N4O3S/c1-3-16-10-26-24(27-11-16)28-13-20-21(14-28)22(20)15-31-19-7-4-17(5-8-19)18-6-9-23(25-12-18)32(2,29)30/h4-12,20-22H,3,13-15H2,1-2H3/t20-,21?,22?/m1/s1
InChIKeyUEASSSQAGVHQFG-ITAUSPCMSA-N
MW450.56 g/mol
LogP3.27
Rot. Bonds7

About (5R)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane

(5R)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 66837635) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is (5R)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(5R)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane
PubChem CID66837635
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name(5R)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane
SMILESCCc1cnc(N2CC3C(COc4ccc(-c5ccc(S(C)(=O)=O)nc5)cc4)[C@@H]3C2)nc1
InChIInChI=1S/C24H26N4O3S/c1-3-16-10-26-24(27-11-16)28-13-20-21(14-28)22(20)15-31-19-7-4-17(5-8-19)18-6-9-23(25-12-18)32(2,29)30/h4-12,20-22H,3,13-15H2,1-2H3/t20-,21?,22?/m1/s1
InChIKeyUEASSSQAGVHQFG-ITAUSPCMSA-N
XLogP3.27
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (5R)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane (CID 66837635) is (5R)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (5R)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (5R)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane is CCc1cnc(N2CC3C(COc4ccc(-c5ccc(S(C)(=O)=O)nc5)cc4)[C@@H]3C2)nc1.
What is the InChIKey of (5R)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is UEASSSQAGVHQFG-ITAUSPCMSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-3-16-10-26-24(27-11-16)28-13-20-21(14-28)22(20)15-31-19-7-4-17(5-8-19)18-6-9-23(25-12-18)32(2,29)30/h4-12,20-22H,3,13-15H2,1-2H3/t20-,21?,22?/m1/s1.
What are the key properties of (5R)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane?
(5R)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 450.56 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(5-ethylpyrimidin-2-yl)-6-[[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 66837635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).